3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 856738
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: C1(=O)N(CC(=O)N2CC(Cn3nccc3)OCCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H27N5O4/c24-16(13-22-14-18(27-17(22)25)3-6-19-7-4-18)21-8-2-10-26-15(11-21)12-23-9-1-5-20-23/h1,5,9,15,19H,2-4,6-8,10-14H2
• InChIKey: BMAVOXLFJKJVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.360369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.515721
• LogD (pH = 7.4): -3.578007
• Log P: -1.318443
• 摩尔折射率: 108.2626 cm^3
• 极化性: 37.98962 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.46
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4